4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide

C19H21N3O3S — CID 1295042

IUPAC4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C19H21N3O3S/c1-12(2)17(23)20-14-6-8-15(9-7-14)21-19(26)22-18(24)13-4-10-16(25-3)11-5-13/h4-12H,1-3H3,(H,20,23)(H2,21,22,24,26)
InChIKeyBXUMEZRHNBSJFG-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.42
Rot. Bonds5

About 4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide

4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide (PubChem CID 1295042) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
PubChem CID1295042
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C19H21N3O3S/c1-12(2)17(23)20-14-6-8-15(9-7-14)21-19(26)22-18(24)13-4-10-16(25-3)11-5-13/h4-12H,1-3H3,(H,20,23)(H2,21,22,24,26)
InChIKeyBXUMEZRHNBSJFG-UHFFFAOYSA-N
XLogP3.42
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
methyl 4-[[[4-(2-methylpropanoylamino)benzoyl]amino]carbamothioylcarbamoyl]benzoate
CID 17178749
N-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioyl]-4-methoxybenzamide
CID 43888041
4-[(4-methoxybenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17219121
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
4-methoxy-N-[(4-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 1345130
4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 4952176
1-N,4-N-bis[4-(2-methylpropanoylamino)phenyl]benzene-1,4-dicarboxamide
CID 17188207
N-[(6-chloro-3-pyridinyl)carbamothioyl]-4-methoxybenzamide
CID 54788297
4-tert-butyl-N-[[3-methoxy-4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 3775032
4-[2-(4-methoxyphenoxy)propanoylamino]-N-(4-methoxyphenyl)benzamide
CID 55504736

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide (CID 1295042) is 4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)C(C)C)cc2)cc1.
What is the InChIKey of 4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
The InChIKey is BXUMEZRHNBSJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-12(2)17(23)20-14-6-8-15(9-7-14)21-19(26)22-18(24)13-4-10-16(25-3)11-5-13/h4-12H,1-3H3,(H,20,23)(H2,21,22,24,26).
What are the key properties of 4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide?
4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide has a molecular weight of 371.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 1295042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).